4-{[1-(butan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 569254
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1)C(CC)C
• Canonical SMILES: CCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O2/c1-3-17(2)25-14-11-21(12-15-25)27-20-9-7-18(8-10-20)22(26)24-16-19-6-4-5-13-23-19/h4-10,13,17,21H,3,11-12,14-16H2,1-2H3,(H,24,26)
• InChIKey: BQLOANARRFJVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(butan-2-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-4-{[1-(sec-butyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 4-[(1-sec-butyl-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56957316
• LogD (pH = 7.4): 0.81989646
• Log P: 2.800875
• Molar Refractivity: 107.5723 cm^3
• Polarizability: 41.744488 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.44
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6